Detailed information for compound 1343684

Basic information

Technical information
  • TDR Targets ID: 1343684
  • Name: 3-(2,6,8-trioxo-3,10-diphenyl-3,4a,5,5a,6,8,8 a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[ 5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl) propanoic acid
  • MW: 532.631 | Formula: C28H24N2O5S2
  • H donors: 1 H acceptors: 5 LogP: 3.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCN1C(=O)C2C(C1=O)C1CC2C2C1C(c1ccccc1)c1c(S2)n(c2ccccc2)c(=O)s1
  • InChi: 1S/C28H24N2O5S2/c31-18(32)11-12-29-25(33)21-16-13-17(22(21)26(29)34)23-20(16)19(14-7-3-1-4-8-14)24-27(36-23)30(28(35)37-24)15-9-5-2-6-10-15/h1-10,16-17,19-23H,11-13H2,(H,31,32)
  • InChiKey: ZQDILCLXKJGWQQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS000689744
  • SMR000313348
  • ST5075914

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Kinase, CMGC GSK 0.0047 0.0196 0.0827
Echinococcus multilocularis cyclins 0.0052 0.0385 0.0385
Echinococcus granulosus cyclin B 0.01 0.2367 0.2367
Loa Loa (eye worm) hypothetical protein 0.01 0.2367 0.2367
Schistosoma mansoni hypothetical protein 0.0058 0.0654 0.0713
Onchocerca volvulus 0.0058 0.0654 0.2111
Entamoeba histolytica cyclin, putative 0.01 0.2367 1
Brugia malayi Ets-domain containing protein 0.0087 0.1855 0.1855
Trichomonas vaginalis cyclins, putative 0.01 0.2367 1
Schistosoma mansoni cyclin B3 0.016 0.4825 0.5259
Echinococcus multilocularis protein kinase shaggy 0.0047 0.0196 0.0196
Entamoeba histolytica cyclin family protein 0.0052 0.0385 0.1625
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0196 0.0827
Loa Loa (eye worm) hypothetical protein 0.0075 0.1333 0.1333
Echinococcus granulosus cyclins 0.0052 0.0385 0.0385
Plasmodium falciparum cyclin 0.0052 0.0385 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0047 0.0196 0.0196
Schistosoma mansoni cyclin B 0.01 0.2367 0.2579
Loa Loa (eye worm) hypothetical protein 0.0048 0.0241 0.0241
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0047 0.0196 1
Echinococcus granulosus cyclins 0.0052 0.0385 0.0385
Echinococcus multilocularis cyclins 0.0052 0.0385 0.0385
Trypanosoma brucei mitotic cyclin 6 0.01 0.2367 1
Schistosoma mansoni hypothetical protein 0.0195 0.6277 0.6842
Trypanosoma cruzi CYC2-like cyclin, putative 0.01 0.2367 1
Leishmania major cyclin 0.01 0.2367 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0047 0.0196 0.0196
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.016 0.4825 0.4825
Echinococcus granulosus cyclin B3 1 0.0052 0.0385 0.0385
Trypanosoma cruzi cyclin, putative 0.01 0.2367 1
Entamoeba histolytica cyclin, putative 0.0052 0.0385 0.1625
Trichomonas vaginalis cyclins, putative 0.01 0.2367 1
Trichomonas vaginalis cyclin B, putative 0.0052 0.0385 0.1625
Loa Loa (eye worm) cyclin domain-containing protein 0.016 0.4825 0.4825
Giardia lamblia Kinase, CMGC GSK 0.0047 0.0196 0.0827
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.01 0.2367 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0047 0.0196 0.0213
Echinococcus multilocularis cyclins 0.0052 0.0385 0.0385
Trichomonas vaginalis cyclin B, putative 0.01 0.2367 1
Trichomonas vaginalis cyclins, putative 0.0061 0.0754 0.3187
Echinococcus multilocularis cyclin B 0.01 0.2367 0.2367
Entamoeba histolytica cyclin family protein 0.0052 0.0385 0.1625
Trypanosoma brucei protein kinase, putative 0.0047 0.0196 0.0827
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0385 0.1625
Schistosoma mansoni survival motor neuron protein 0.0058 0.0654 0.0713
Onchocerca volvulus 0.01 0.2367 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.016 0.4825 0.4825
Brugia malayi Cyclin, N-terminal domain containing protein 0.01 0.2367 0.2367
Giardia lamblia Hypothetical protein 0.0052 0.0385 0.1625
Schistosoma mansoni gabp alpha 0.0087 0.1855 0.2022
Entamoeba histolytica protein kinase domain containing protein 0.0047 0.0196 0.0827
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0196 0.0827
Plasmodium vivax glycogen synthase kinase 3, putative 0.0047 0.0196 1
Trichomonas vaginalis cyclin B3, putative 0.0052 0.0385 0.1625
Echinococcus multilocularis cyclins 0.0052 0.0385 0.0385
Echinococcus multilocularis cyclins 0.0052 0.0385 0.0385
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.01 0.2367 0.2367
Echinococcus multilocularis cyclin B3 1 0.0052 0.0385 0.0385
Brugia malayi Ets-domain containing protein 0.0087 0.1855 0.1855
Entamoeba histolytica protein kinase domain containing protein 0.0047 0.0196 0.0827
Trichomonas vaginalis cyclin D, putative 0.0052 0.0385 0.1625
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.1855 0.1855
Echinococcus multilocularis cyclins 0.0052 0.0385 0.0385
Giardia lamblia G2/mitotic-specific cyclin B 0.01 0.2367 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.1855 0.1855
Echinococcus multilocularis cyclin b3 0.0052 0.0385 0.0385
Trichomonas vaginalis cyclin D, putative 0.0052 0.0385 0.1625
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0047 0.0196 0.0827
Brugia malayi intracellular kinase 0.0047 0.0196 0.0196
Trichomonas vaginalis cyclins, putative 0.0052 0.0385 0.1625
Trypanosoma cruzi cyclin 6, putative 0.01 0.2367 1
Brugia malayi Fli-1 protein 0.0265 0.9175 0.9175
Echinococcus granulosus cyclins 0.0052 0.0385 0.0385
Trichomonas vaginalis cyclins, putative 0.01 0.2367 1
Plasmodium falciparum glycogen synthase kinase 3 0.0047 0.0196 0.5092
Entamoeba histolytica protein kinase, putative 0.0047 0.0196 0.0827
Echinococcus granulosus cyclins 0.0052 0.0385 0.0385
Trichomonas vaginalis cyclin A, putative 0.01 0.2367 1
Echinococcus granulosus cyclins 0.0052 0.0385 0.0385
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Trichomonas vaginalis cyclin B, putative 0.01 0.2367 1
Schistosoma mansoni hypothetical protein 0.0195 0.6277 0.6842
Giardia lamblia Cyclin A 0.0052 0.0385 0.1625
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0047 0.0196 0.0827
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Schistosoma mansoni cyclins 0.0052 0.0385 0.0419
Trichomonas vaginalis cyclins, putative 0.01 0.2367 1
Trypanosoma cruzi cyclin, putative 0.01 0.2367 1
Echinococcus multilocularis cyclins 0.0052 0.0385 0.0385
Brugia malayi Cyclin, N-terminal domain containing protein 0.016 0.4825 0.4825
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0047 0.0196 0.0196
Trichomonas vaginalis cyclin B, putative 0.01 0.2367 1
Echinococcus granulosus geminin 0.0195 0.6277 0.6277
Echinococcus granulosus cyclin b3 0.0052 0.0385 0.0385
Echinococcus granulosus protein kinase shaggy 0.0047 0.0196 0.0196
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.1855 0.1855
Trichomonas vaginalis cyclin B, putative 0.01 0.2367 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.01 0.2367 0.2367
Loa Loa (eye worm) fli-1 protein 0.0265 0.9175 0.9175
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0047 0.0196 0.0196
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Echinococcus multilocularis geminin 0.0195 0.6277 0.6277
Schistosoma mansoni ets-related 0.0265 0.9175 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0056 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 42.2841 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 52.1194 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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